(5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C30H37FN6O3 — CID 176712235

About (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712235) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712235
• Molecular Formula: C30H37FN6O3
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.29
• IUPAC Name: (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: C[C@H]1CC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CC(CO)C4)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C30H37FN6O3/c1-18-5-7-30(26-21(18)3-4-24(33)22(26)11-32)10-25-23(16-40-30)27(36-12-19(13-36)15-38)35-28(34-25)39-17-29-6-2-8-37(29)14-20(31)9-29/h3-4,18-20,38H,2,5-10,12-17,33H2,1H3/t18-,20+,29?,30-/m0/s1
• InChIKey: YHIWUUUNNDTMOQ-DLKALJKRSA-N
• XLogP: 3.18
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712235) is (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is C[C@H]1CC[C@]2(Cc3nc(OCC45CCCN4C[C@H](F)C5)nc(N4CC(CO)C4)c3CO2)c2c1ccc(N)c2C#N.

What is the InChIKey of (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is YHIWUUUNNDTMOQ-DLKALJKRSA-N. The full InChI is InChI=1S/C30H37FN6O3/c1-18-5-7-30(26-21(18)3-4-24(33)22(26)11-32)10-25-23(16-40-30)27(36-12-19(13-36)15-38)35-28(34-25)39-17-29-6-2-8-37(29)14-20(31)9-29/h3-4,18-20,38H,2,5-10,12-17,33H2,1H3/t18-,20+,29?,30-/m0/s1.

What are the key properties of (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 548.66 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[3-(hydroxymethyl)azetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).